Hard antiphase domain boundaries in strontium titanate: A comparison of Landau-Ginzburg-Devonshire and ab initio results

0577189 - FZÚ 2024 RIV US eng J - Journal Article
Tröster, A. - Pils, J. - Bruckner, F. - Rychetský, Ivan - Verdi, C. - Schranz, W.
Hard antiphase domain boundaries in strontium titanate: A comparison of Landau-Ginzburg-Devonshire and ab initio results.
Physical Review B. Roč. 108, č. 14 (2023), č. článku 144108. ISSN 2469-9950. E-ISSN 2469-9969
Institutional support: RVO:68378271
Keywords : strontium titanate * domain wall polarization * LGD * rotopolar couplings * nuclear quantum effects
OECD category: Condensed matter physics (including formerly solid state physics, supercond.)
Impact factor: 3.7, year: 2022
Method of publishing: Limited access
https://doi.org/10.1103/PhysRevB.108.144108

Recently, the emergence of polarity of so-called hard antiphase boundaries in strontium titanate was investigated using atomistic simulations based on machine-learned force fields. Comparing the resulting order parameter (OP) and polarization profiles to those obtained from numerical solutions based on a well-established Landau-Ginzburg-Devonshire (LGD) parametrization produces good agreement of the structural OP amplitudes but fails dramatically in reproducing the shape and pressure behavior of the domain wall (DW) polarization. A semiquantitative agreement can be restored by adding so-called rotopolar couplings to the LGD potential and by considering the effects of nuclear quantum fluctuations. Our results illustrate the importance of accounting for nuclear quantum effects beyond standard atomistic approaches in the investigation of DW properties.
Permanent Link: https://hdl.handle.net/11104/0346408